//
//  Copyright (c) 2014, Novartis Institutes for BioMedical Research Inc.
//  All rights reserved.
//
// Redistribution and use in source and binary forms, with or without
// modification, are permitted provided that the following conditions are
// met:
//
//     * Redistributions of source code must retain the above copyright
//       notice, this list of conditions and the following disclaimer.
//     * Redistributions in binary form must reproduce the above
//       copyright notice, this list of conditions and the following
//       disclaimer in the documentation and/or other materials provided
//       with the distribution.
//     * Neither the name of Novartis Institutes for BioMedical Research Inc.
//       nor the names of its contributors may be used to endorse or promote
//       products derived from this software without specific prior written
//       permission.
//
// THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
// "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
// LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR
// A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT
// OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,
// SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT
// LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE,
// DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY
// THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
// (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
// OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
//

#ifndef __RD_REACTION_UTILS_H
#define __RD_REACTION_UTILS_H

#include <GraphMol/ChemReactions/Reaction.h>

namespace RDKit {

enum ReactionMoleculeType { Reactant, Product, Agent };

MOL_SPTR_VECT::const_iterator getStartIterator(const ChemicalReaction &rxn,
                                               ReactionMoleculeType t);
MOL_SPTR_VECT::const_iterator getEndIterator(const ChemicalReaction &rxn,
                                             ReactionMoleculeType t);

bool hasReactantTemplateSubstructMatch(const ChemicalReaction &rxn,
                                       const ChemicalReaction &query_rxn);

bool hasProductTemplateSubstructMatch(const ChemicalReaction &rxn,
                                      const ChemicalReaction &query_rxn);

bool hasAgentTemplateSubstructMatch(const ChemicalReaction &rxn,
                                    const ChemicalReaction &query_rxn);

bool hasReactionSubstructMatch(const ChemicalReaction &rxn,
                               const ChemicalReaction &query_rxn,
                               bool includeAgents = false);

bool hasReactionAtomMapping(const ChemicalReaction &rxn);

bool isReactionTemplateMoleculeAgent(const ROMol &mol, double agentThreshold);

void updateProductsStereochem(ChemicalReaction *rxn);

void removeMappingNumbersFromReactions(const ChemicalReaction &rxn);

}  // end of RDKit namespace

#endif
